2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C107H90F9N11O21 — CID 158145489

IUPAC2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-n5ccnc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(N(C)C)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4-n4ccnc4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/2C36H29F3N4O7.C35H32F3N3O7/c1-49-30-15-8-26(31(19-30)36(37,38)39)18-32(44)41-27-9-4-24(5-10-27)34(47)43(21-33(45)46)20-23-2-13-29(14-3-23)50-35(48)25-6-11-28(12-7-25)42-17-16-40-22-42;1-49-28-15-10-25(30(19-28)36(37,38)39)18-32(44)41-26-11-8-24(9-12-26)34(47)43(21-33(45)46)20-23-6-13-27(14-7-23)50-35(48)29-4-2-3-5-31(29)42-17-16-40-22-42;1-40(2)27-13-8-24(9-14-27)34(46)48-28-15-4-22(5-16-28)20-41(21-32(43)44)33(45)23-6-11-26(12-7-23)39-31(42)18-25-10-17-29(47-3)19-30(25)35(36,37)38/h2*2-17,19,22H,18,20-21H2,1H3,(H,41,44)(H,45,46);4-17,19H,18,20-21H2,1-3H3,(H,39,42)(H,43,44)
InChIKeyFULRXFLKEGMEFE-UHFFFAOYSA-N
MW2036.93 g/mol
LogP17.96
Rot. Bonds36

About 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 158145489) has the molecular formula C107H90F9N11O21 and a molecular weight of 2036.93 g/mol. Its IUPAC name is 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
PubChem CID158145489
Molecular FormulaC107H90F9N11O21
Molecular Weight2036.93 g/mol
Exact Mass2035.62
IUPAC Name2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-n5ccnc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(N(C)C)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4-n4ccnc4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/2C36H29F3N4O7.C35H32F3N3O7/c1-49-30-15-8-26(31(19-30)36(37,38)39)18-32(44)41-27-9-4-24(5-10-27)34(47)43(21-33(45)46)20-23-2-13-29(14-3-23)50-35(48)25-6-11-28(12-7-25)42-17-16-40-22-42;1-49-28-15-10-25(30(19-28)36(37,38)39)18-32(44)41-26-11-8-24(9-12-26)34(47)43(21-33(45)46)20-23-6-13-27(14-7-23)50-35(48)29-4-2-3-5-31(29)42-17-16-40-22-42;1-40(2)27-13-8-24(9-14-27)34(46)48-28-15-4-22(5-16-28)20-41(21-32(43)44)33(45)23-6-11-26(12-7-23)39-31(42)18-25-10-17-29(47-3)19-30(25)35(36,37)38/h2*2-17,19,22H,18,20-21H2,1H3,(H,41,44)(H,45,46);4-17,19H,18,20-21H2,1-3H3,(H,39,42)(H,43,44)
InChIKeyFULRXFLKEGMEFE-UHFFFAOYSA-N
XLogP17.96
TPSA405.60 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002036.93
LogP ≤ 517.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-Aminobenzoyl)amino]-3-[3-fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]propanoic acid
CID 68264350
2-[[4-[[2-[4-Methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(2-phenylpyrimidine-5-carbonyl)oxyphenyl]methyl]amino]acetic acid
CID 89284822
2-[[4-(2-Imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284913
2-[[4-(4-Imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284916
2-[[4-[[2-[4-Methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(1-methylbenzimidazole-5-carbonyl)oxyphenyl]methyl]amino]acetic acid
CID 89285161
3-[3-Fluoro-4-(4-imidazol-1-ylbenzoyl)oxyphenyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
CID 123830860
2-[[4-(2-Imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]acetyl]amino]benzoyl]amino]acetic acid
CID 126690470
2-[[4-[[2-[4-Methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-3-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyridin-4-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-pyrimidin-5-ylbenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 159038754
4-(diethylamino)-1-[2-[(4-methoxyphenyl)methyl]phenyl]butan-1-one;5-(diethylamino)-1-[2-[(4-methoxyphenyl)methyl]phenyl]pentan-1-one;N-[2-(dimethylamino)ethyl]-4-(3-methoxyanilino)benzamide;N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-methylbenzamide;N-[2-(dimethylamino)ethyl]-4-[4-(trifluoromethoxy)anilino]benzamide;N-(3-imidazol-1-ylpropyl)-2-(3-methoxyanilino)benzamide;N-(3-imidazol-1-ylpropyl)-2-(4-methoxyanilino)benzamide;N-(3-imidazol-1-ylpropyl)-2-[4-(trifluoromethoxy)anilino]benzamide;N-(3-imidazol-1-ylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]benzamide;4-[(3-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)benzamide
CID 160844009
2-[3-(3-amino-3-oxopropyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-cyclohexyl-4-phenylbutanamide;2-(3-benzyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)-N-cyclohexyl-4-phenylbutanamide;N-cyclohexyl-2-(3-methyl-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl)decanamide;2-[(2,2-diphenylacetyl)-(3-pyrrolidin-1-ylpropyl)amino]-4-phenylbutanoic acid;2-[2-(1H-imidazol-5-yl)ethyl-[2-(4-phenoxyphenyl)acetyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 157457396
3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one;N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide;3-methoxy-4-(4-methylimidazol-1-yl)benzoic acid
CID 158157134
2-[[4-[[2-[4-(Dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 159426575

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 158145489) is 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(-n5ccnc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(N(C)C)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4-n4ccnc4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is FULRXFLKEGMEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H29F3N4O7.C35H32F3N3O7/c1-49-30-15-8-26(31(19-30)36(37,38)39)18-32(44)41-27-9-4-24(5-10-27)34(47)43(21-33(45)46)20-23-2-13-29(14-3-23)50-35(48)25-6-11-28(12-7-25)42-17-16-40-22-42;1-49-28-15-10-25(30(19-28)36(37,38)39)18-32(44)41-26-11-8-24(9-12-26)34(47)43(21-33(45)46)20-23-6-13-27(14-7-23)50-35(48)29-4-2-3-5-31(29)42-17-16-40-22-42;1-40(2)27-13-8-24(9-14-27)34(46)48-28-15-4-22(5-16-28)20-41(21-32(43)44)33(45)23-6-11-26(12-7-23)39-31(42)18-25-10-17-29(47-3)19-30(25)35(36,37)38/h2*2-17,19,22H,18,20-21H2,1H3,(H,41,44)(H,45,46);4-17,19H,18,20-21H2,1-3H3,(H,39,42)(H,43,44).
What are the key properties of 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 2036.93 g/mol, XLogP of 17.96, 36 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 158145489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).